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Isomerism and Biradical Character of Tetrapnictide Dianions: A Computational Study
We present a computational study on tetrapnictide dianions Pn (4) (2–) (Pn = P, As, Sb, Bi), using density functional theory (DFT), coupled‐cluster [DLPNO‐CCSD(T)] and complete active space self‐consistent field (CASSCF) methods. Environmental effects such as solvation and coordination of counterion...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
John Wiley and Sons Inc.
2020
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7590082/ https://www.ncbi.nlm.nih.gov/pubmed/33132751 http://dx.doi.org/10.1002/ejic.202000422 |